(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate

C39H76O3 — CID 129089989

IUPAC(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(C)(C)CCCCCCCCC(C)=O
InChIInChI=1S/C39H76O3/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-25-29-33-38(41)42-37(32-28-11-9-7-2)35-39(4,5)34-30-26-23-22-24-27-31-36(3)40/h37H,6-35H2,1-5H3
InChIKeyQMIWXJDAJLCEBN-UHFFFAOYSA-N
MW593.03 g/mol
LogP13.26
Rot. Bonds33

About (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate

(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate (PubChem CID 129089989) has the molecular formula C39H76O3 and a molecular weight of 593.03 g/mol. Its IUPAC name is (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate.

Molecular Properties

Compound Name(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate
PubChem CID129089989
Molecular FormulaC39H76O3
Molecular Weight593.03 g/mol
Exact Mass592.58
IUPAC Name(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(C)(C)CCCCCCCCC(C)=O
InChIInChI=1S/C39H76O3/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-25-29-33-38(41)42-37(32-28-11-9-7-2)35-39(4,5)34-30-26-23-22-24-27-31-36(3)40/h37H,6-35H2,1-5H3
InChIKeyQMIWXJDAJLCEBN-UHFFFAOYSA-N
XLogP13.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate
CID 166010633
7,7-dimethyltridecan-2-one
CID 19931393
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907
undecan-3-yl nonanoate
CID 140749833

Frequently Asked Questions

What is the IUPAC name of (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate?
The IUPAC name of (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate (CID 129089989) is (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate.
What is the SMILES notation for (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate?
The canonical SMILES for (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(C)(C)CCCCCCCCC(C)=O.
What is the InChIKey of (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate?
The InChIKey is QMIWXJDAJLCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O3/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-25-29-33-38(41)42-37(32-28-11-9-7-2)35-39(4,5)34-30-26-23-22-24-27-31-36(3)40/h37H,6-35H2,1-5H3.
What are the key properties of (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate?
(9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate has a molecular weight of 593.03 g/mol, XLogP of 13.26, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethyl-18-oxononadecan-7-yl) octadecanoate is sourced from PubChem (CID 129089989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).